2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid

C16H23NO3 — CID 103264182

IUPAC2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC2(C)CCOCC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(15(18)19)14-5-3-13(4-6-14)11-17-16(2)7-9-20-10-8-16/h3-6,12,17H,7-11H2,1-2H3,(H,18,19)
InChIKeyNRVIYZHAVKMEBY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid

2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid (PubChem CID 103264182) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid
PubChem CID103264182
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC2(C)CCOCC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(15(18)19)14-5-3-13(4-6-14)11-17-16(2)7-9-20-10-8-16/h3-6,12,17H,7-11H2,1-2H3,(H,18,19)
InChIKeyNRVIYZHAVKMEBY-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid (CID 103264182) is 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC2(C)CCOCC2)cc1.
What is the InChIKey of 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid?
The InChIKey is NRVIYZHAVKMEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(15(18)19)14-5-3-13(4-6-14)11-17-16(2)7-9-20-10-8-16/h3-6,12,17H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid?
2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 103264182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).